12844826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 31 31 32 32 33 33 34 34 35 12 23 19 6 7 8 13 15 22 9 36 37 10 38 39 11 40 41 12 42 43 16 44 45 17 46 47 48 49 14 19 18 20 18 24 50 51 52 53 54 55 56 21 31 32 25 26 27 57 28 29 30 58 28 59 29 60 30 61 62 63 64 33 65 34 66 35 67 35 68 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 0.2659 2.6874 -2.2677 4.9308 -4.1247 5.0521 6.062 4.845 5.0786 5.8941 3.6656 3.8174 -3.1121 -3.2105 -4.8708 7.0472 3.5413 -4.3194 -2.1398 -2.3133 -0.8517 -4.414 1.515 -5.9774 -0.6136 0.0398 -5.4578 0.5876 1.241 -6.2586 -1.1563 -2.5992 -0.2851 -1.728 -0.5708 5.9596 4.2076 7.0149 6.1216 5.7743 4.6466 5.9782 5.1165 4.9497 5.8925 2.7302 3.7767 3.7585 3.868 8.0027 7.1046 6.9118 4.446 3.3749 2.6947 -4.6795 -3.7847 -6.5835 -1.3084 -0.1495 -5.7209 0.7969 1.9209 -7.096 -0.9192 -3.4967 0.6158 -1.9501 5.3223 -2.9713 -0.3368 -0.3729 -0.9751 -1.6976 -0.1023 0.6549 -2.7673 1.2581 0.3735 -2.7294 -0.1514 1.0506 -0.2883 1.5542 1.44 0.9656 -0.5272 2.1526 -1.18 -2.2808 -2.3788 -0.97 -1.4156 -1.5165 -2.9188 -2.0239 -2.125 -2.2308 2.2638 3.1122 3.3346 4.183 4.2942 -1.7799 -1.9542 -0.1397 -0.8257 0.717 1.6421 -2.7352 -3.7399 1.297 2.0817 0.3228 -0.5656 -1.7687 -3.5294 1.5627 0.8045 2.5341 1.4867 2.4272 1.2187 1.7329 -2.7455 -0.4686 -1.1589 -1.3377 -3.9324 -2.2182 -2.4136 -2.7676 1.5278 3.0403 3.4213 4.9302 -0.5647 0.0425 -2.646 0.5481 0.0036 1.1447 -0.341 1.5872 0.0578 -1.0131 2.5147 -0.7945 -0.4333 0.2342 0.9564 -1.9596 3.5918 1.1109 -1.421 0.0279 -1.0303 -0.3935 -0.313 1.5411 0.3026 -2.0211 0.1604 0.6667 -1.6571 1.1598 0.7988 -0.9434 0.5986 -1.1437 -0.3726 1.757 1.7883 0.203 -1.1586 2.1681 1.1614 -0.5634 0.5678 -1.5691 -0.294 1.9445 3.0631 -1.3196 -1.5426 -1.4254 -2.7552 -2.4284 4.2064 3.1489 4.2497 1.7834 -1.1427 2.288 1.0943 -3.0747 -0.1162 1.7152 -2.4533 1.5922 1.5633 -1.5532 1.199 -1.8998 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C3FF1A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2022 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18411984650982416412 10842077 115 17623804061069554232 11578080 2 18040715901326880381 12422481 6 18201716262967361073 12596602 18 17458063755427649032 13583140 156 17983848991469839783 14394314 77 18337966643959259068 14415361 192 17822300118843844045 14840074 17 18272934929216596580 14950920 106 17970333833375167282 14955137 171 18201156680310692857 15001296 14 18260832536786234492 15183329 4 9295293836917786474 15274700 259 17896586307942068893 15538507 32 18193565691146740196 15684970 41 18043549389562007003 15961568 22 18410865364760596700 16067690 210 17894917283001476544 18608769 82 18341894125874804362 19315092 285 16516504677926310312 19611394 137 17971209250499254658 22956985 138 18119255214810030011 23398203 216 17268080038718208248 392239 28 18335145232760602219 4144715 1 17907018370527756426 469060 322 18338531780103171425 508706 21 18051677868261162736 5776283 40 18124326149937897160 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 691.31 15.19 5.33 2.22 10.39 6.05 0.96 -6.64 3.06 -1.32 -1.35 2.21 0.54 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1486.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 26 97 58 52 87 75 43 17 35 55 45 31 39 85 23 28 15 69 14 25 81 48 50 20 67 96 36 44 92 41 21 93 19 77 16 76 2 24 63 47 73 51 49 82 60 65 10 62 3 80 95 68 74 54 37 46 86 42 33 104 4 79 78 18 34 57 61 70 29 40 83 101 91 8 53 13 100 32 103 5 27 102 98 7 99 6 66 71 89 94 64 38 90 72 30 88 22 12 9 11 56 84 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 12 0.28 13 -0.24 14 -0.05 15 -0.2 18 -0.15 19 0.57 2 -0.36 20 0.05 21 0.09 22 -0.18 23 0.08 24 -0.11 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 4 -0.81 5 0.33 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 5 13 14 15 18 rings 6 20 31 32 33 34 35 rings 6 21 23 25 26 28 29 rings 6 5 15 22 24 27 30 rings 35 0 0 0 0 0 0 0 1 1